Compound Detail

CHEMBL4102209

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CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1N(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4102209
Phase	Preclinical
Structure Type	MOL
InChI Key	PCWGFTJRFDORDP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

504.7

MW (Da)

6.65

ALogP

HBA

HBD

53.0

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.23	6.23	590.0	1
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	6.05	6.05	900.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	6.0	6.0	1010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	590.0	nM	6.23	Inhibition of electric eel AChE using acetylthiocholine iodide as substrate meas...	28237559
Amine oxidase [flavin-containing] B	IC50	=	900.0	nM	6.05	Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse...	28237559
Amine oxidase [flavin-containing] A	IC50	=	1010.0	nM	6.0	Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse...	28237559

PubMed	DOI	Target Context	# Activities
28237559	10.1016/j.bmc.2017.02.027	No relevant target	7
28237559	10.1016/j.bmc.2017.02.027	Unchecked	3
28237559	10.1016/j.bmc.2017.02.027	SH-SY5Y	3
28237559	10.1016/j.bmc.2017.02.027	Acetylcholinesterase	2
28237559	10.1016/j.bmc.2017.02.027	Amine oxidase [flavin-containing] A	1
28237559	10.1016/j.bmc.2017.02.027	Amine oxidase [flavin-containing] B	1
28237559	10.1016/j.bmc.2017.02.027	Amyloid-beta precursor protein	1

Data from ChEMBL 36 via Core Engine